{amino[4-(1,2,3-thiadiazol-4-yl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate

• ChemBase ID: 85950
• Molecular Formular: C15H10ClN5O2S
• Molecular Mass: 359.7902
• Monoisotopic Mass: 359.02437327
• SMILES: n1nc(cs1)c1ccc(cc1)/C(=N/OC(=O)c1cccnc1Cl)/N
• Canonical SMILES: N/C(=N\OC(=O)c1cccnc1Cl)/c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C15H10ClN5O2S/c16-13-11(2-1-7-18-13)15(22)23-20-14(17)10-5-3-9(4-6-10)12-8-24-21-19-12/h1-8H,(H2,17,20)
• InChIKey: ZPQMTDQFQYPEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {amino[4-(1,2,3-thiadiazol-4-yl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: {amino[4-(1,2,3-thiadiazol-4-yl)phenyl]methylidene}amino 2-chloropyridine-3-carboxylate
• Synonyms: O1-[(2-chloro-3-pyridyl)carbonyl]-4-(1,2,3-thiadiazol-4-yl)benzene-1-carbohydroximamide

Database IDs

• MDL Number: MFCD00663301
• PubChem SID: 162073066
• PubChem CID: 9582885

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.3126404
• LogD (pH = 7.4): 3.3159208
• Log P: 3.3159628
• Molar Refractivity: 91.6736 cm^3
• Polarizability: 35.17185 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true